(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine

C26H38N2OS — CID 11235668

IUPAC(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@H](Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H38N2OS/c1-3-4-17-25(27-28-18-11-16-24(28)20-29-2)26(19-22-12-7-5-8-13-22)30-21-23-14-9-6-10-15-23/h5-10,12-15,24-27H,3-4,11,16-21H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyYCVRETCJJMIWBO-NXCFDTQHSA-N
MW426.67 g/mol
LogP5.71
Rot. Bonds13

About (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine

(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 11235668) has the molecular formula C26H38N2OS and a molecular weight of 426.67 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
PubChem CID11235668
Molecular FormulaC26H38N2OS
Molecular Weight426.67 g/mol
Exact Mass426.27
IUPAC Name(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@H](Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H38N2OS/c1-3-4-17-25(27-28-18-11-16-24(28)20-29-2)26(19-22-12-7-5-8-13-22)30-21-23-14-9-6-10-15-23/h5-10,12-15,24-27H,3-4,11,16-21H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyYCVRETCJJMIWBO-NXCFDTQHSA-N
XLogP5.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine with MolForge

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Related Compounds

(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11247681
(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11153167
(2S)-2-(methoxymethyl)-N-[(3R)-4-methyl-1-phenylpentan-3-yl]pyrrolidin-1-amine
CID 135001015
(2S)-2-(methoxymethyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolidin-1-amine
CID 135000070
(2S)-N-[(1R)-1,3-diphenylpropyl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 134924028
CID 10875591
CID 10875591
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylthiourea
CID 135042441
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
CID 11246138
CID 10925908
CID 10925908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The IUPAC name of (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine (CID 11235668) is (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine is CCCC[C@@H](NN1CCC[C@H]1COC)[C@H](Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The InChIKey is YCVRETCJJMIWBO-NXCFDTQHSA-N. The full InChI is InChI=1S/C26H38N2OS/c1-3-4-17-25(27-28-18-11-16-24(28)20-29-2)26(19-22-12-7-5-8-13-22)30-21-23-14-9-6-10-15-23/h5-10,12-15,24-27H,3-4,11,16-21H2,1-2H3/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 426.67 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 11235668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).